2,6-bis(prop-2-enyl)cyclohexan-1-one

C12H18O — CID 10954092

IUPAC2,6-bis(prop-2-enyl)cyclohexan-1-one
SMILESC=CCC1CCCC(CC=C)C1=O
InChIInChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h3-4,10-11H,1-2,5-9H2
InChIKeyZZCLRBVSQGJCIB-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.12
Rot. Bonds4

About 2,6-bis(prop-2-enyl)cyclohexan-1-one

2,6-bis(prop-2-enyl)cyclohexan-1-one (PubChem CID 10954092) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,6-bis(prop-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis(prop-2-enyl)cyclohexan-1-one
PubChem CID10954092
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name2,6-bis(prop-2-enyl)cyclohexan-1-one
SMILESC=CCC1CCCC(CC=C)C1=O
InChIInChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h3-4,10-11H,1-2,5-9H2
InChIKeyZZCLRBVSQGJCIB-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-2-enyl)cyclohexan-1-one?
The IUPAC name of 2,6-bis(prop-2-enyl)cyclohexan-1-one (CID 10954092) is 2,6-bis(prop-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 2,6-bis(prop-2-enyl)cyclohexan-1-one?
The canonical SMILES for 2,6-bis(prop-2-enyl)cyclohexan-1-one is C=CCC1CCCC(CC=C)C1=O.
What is the InChIKey of 2,6-bis(prop-2-enyl)cyclohexan-1-one?
The InChIKey is ZZCLRBVSQGJCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h3-4,10-11H,1-2,5-9H2.
What are the key properties of 2,6-bis(prop-2-enyl)cyclohexan-1-one?
2,6-bis(prop-2-enyl)cyclohexan-1-one has a molecular weight of 178.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 10954092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).